Fenbufen-d9

CAT: 1596-AR-F09881-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-F09881-05Size:150

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CAS Number

1189940-96-2

Molecular Formula

C16H5D9O3

Molecular Weight

263.34

API Name

Fenbufen

Chemical Information

Fenbufen-d9

CAS Number	1189940-96-2
PubChem CID	46781566
IUPAC Name	4-oxo-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]butanoic acid
Molecular Formula	C16H14O3
Molecular Weight	263.33
XLogP	3.2
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	310

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(C(=C(C(=C2[2H])[2H])C(=O)CCC(=O)O)[2H])[2H])[2H])[2H]

InChI

InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/i1D,2D,3D,4D,5D,6D,7D,8D,9D

InChIKey

ZPAKPRAICRBAOD-LOIXRAQWSA-N

Chemical Structure

2D Structure

CAS: 1189940-96-2

CID: 46781566

Formula: C16H14O3

MW: 263.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.33
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	263.150785018
Monoisotopic Mass	263.150785018
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	310
Isotope Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-F09880-01	Fenbufen
AR-F09882-01	Fenbufen Impurity 1
AR-L02080-01	Lumefantrine-d9 (Benflumetol-d9)
AR-E10829-01	Etrasimod-d9 (APD334-d9)
AR-C07492-01	DPPC-d9 (Dipalmitoylphosphatidylcholine-d9)
AR-C07493-01	DMPC-d9 (Dimyristoyl phosphatidylcholine-d9)
AR-E10830-01	Rac-Etrasimod-d9 (APD334-d9)
AR-M03946-01	DM50 Impurity 1-d9 (Trimethyl-d9)
AR-F01166-01	Febuxostat-d9
AR-D02020-01	Docetaxel-d9

Catalog	Name
PXB94096-01	Fenbufen-d9
328906	Fenbufen